#!/bin/sh

SYSTEM=$ADFHOME/atomicdata/Molecules/TestMols/Methane.xyz

# Initial run

AMS_JOBNAME=methane $ADFBIN/ams <<eor

Task SinglePoint 

System
  GeometryFile $SYSTEM
End

Engine Band 
  Basis
    Type TZP
  End
EndEngine
eor


# Use the grid

AMS_JOBNAME=auto_grid $ADFBIN/ams <<eor

Task SinglePoint 

System
  GeometryFile $SYSTEM
End

Engine Band 
  Restart 
    File methane.results/band.rkf
    DensityPlot
  End

  Grid
   Type Coarse
   ExtendX 21.1671 [Angstrom]
  End

  DensityPlot
    rho(fit)
  End

  Basis
    Type TZP
  End
EndEngine
eor



echo ""
echo "Begin TOC of tape41"

$ADFBIN/dmpkf -n 1 auto_grid.results/TAPE41 --toc

echo "End TOC of tape41"



# Use a completely user specified regular grid

AMS_JOBNAME=user_grid $ADFBIN/ams <<eor

Task SinglePoint 

System
  GeometryFile $SYSTEM
End

Engine Band 
  Restart 
    File methane.results/band.rkf
    DensityPlot
  End

  Grid
    UserDefined
      -2.0 -1.3 -2.5 
      1.0 0.0 0.0 0.02
      0 1 0.0 0.02
      0.0 0.0 1.0 0.02
      20 30 40
    End
  End

  DensityPlot
    rho(fit)
  End

  Basis
    Type TZP
  End
EndEngine
eor

echo ""
echo "Begin TOC of tape41"

$ADFBIN/dmpkf -n 1 user_grid.results/TAPE41 --toc

echo "End TOC of tape41"


# Use a text file to import the (arbitrary grid)

cat << eor > coords.txt
-3.0 0.0 0.0
-2.0 0.1 0.0
 0.0 0.2 0.0
eor

AMS_JOBNAME=file_grid $ADFBIN/ams <<eor

Task SinglePoint 

System
  GeometryFile $SYSTEM
End

Engine Band 
  Restart 
    File methane.results/band.rkf
    DensityPlot
    vtkFile result.txt
  End

  Grid
    Filename coords.txt
  End

  DensityPlot
    rho(fit)
  End

  Basis
    Type TZP
  End
EndEngine

eor

echo ""
echo "Begin of result.txt"
cat result.txt
echo "End of result.txt"